[molpro-user] State Averaged CASSCF calculations

[Tom Oliver]

Dear All,

I am currently trying to optimize state-averaged CASSCF excited states for 
small heteroaromatic systems using CPMCSCF which requires segmented basis 
sets. I would like to use contracted basis sets (as given in the molpro 
basis library), but cannot do this. Is there an alternative way of 
calculating optimised state-averaged CASSCF excited states? Or at least 
using segmented basis sets in a more meaningful way?

I would be most grateful if anyone could help.

Many thanks

Tom

My input looks like:

memory,30,m

geometry={
ANGSTROM
C
C                  1              B1
N                  1              B2    2              A1
H                  3              B3    1              A2    2 
D1
H                  1              B4    3              A3    2 
D2
H                  2              B5    1              A4    3 
D3
C                  2              B6    1              A5    3 
D4
H                  7              B7    2              A6    1 
D5
N                  7              B8    2              A7    1 
D6}

B1=1.37914855
B2=1.35799100
B4=1.07917398
B5=1.07872848
B6=1.41281136
B7=1.08068329
B8=1.32916568
A1=106.10333601
A2=127.85599586
A3=121.83299143
A4=127.26010479
A5=104.50045469
A6=128.63998526
A7=112.00582846
D1=180.00000000
D2=180.00000000
D3=180.00000000
D4=0.00000000
D5=180.00000000
D6=0.00000000


 B3a=[1.0]
 B3=B3a(1)

 basis={
 spd,c,aug-cc-pvtz;c
 s,h,aug-cc-pvtz;c
 spd,n,aug-cc-pvtz;c
 }


 {hf
 occ,15,3
 orbprint
 wf,36,1,0
 }

 do i=1,#B3a
 B3=B3a(i)

 {casscf
 occ,17,5, 

 closed,13,0, 

 natorb,,ci
 wf,36,2,0;state,2
 CPMCSCF,GRAD,1.2,2.2}

 {optg
 inactive,B3}

 {casscf
 occ,17,5, 

 closed,13,0, 

 natorb,,ci
 wf,36,2,0;state,2
CPMCSCF,GRAD,1.2,2.2}

 {rs2c,shift=0.3
 occ,17,5
 closed,13,0
 core,5,0
 state,1,2, 
wf,36,2,0}

 ept2_root2(i)=emp2

 enddo

And the output ends:

PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. 
Werner


 *** Long output written to logfile /Users/stephen/Downloads/steve.log ***


 Geometry optimization using default procedure for command CASSCF

 Inactive variables:    B3

 Active variables:      B1 B2 A1 A2 D1 B4
                        A3 D2 B5 A4 D3 B6
                        A5 D4 B7 A6 D5 B8
                        A7 D6

 Geometry written to block  1 of record 700

 GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS

 Please try with segmented basis set


----------------------
Tom Oliver
Laser Group
School of Chemistry
University of Bristol
BS8 1TS

Email: t.a.a.oliver at bristol.ac.uk
Tel: 0117 928 9938